tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C37H49FN6O6 — CID 78056041

IUPACtert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1nnc(-c2ccccc2)o1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H49FN6O6/c1-24(42(8)35(48)50-37(5,6)7)30(45)39-29(36(2,3)4)33(46)44-21-12-15-28(44)23-43(22-20-25-16-18-27(38)19-17-25)34(47)32-41-40-31(49-32)26-13-10-9-11-14-26/h9-11,13-14,16-19,24,28-29H,12,15,20-23H2,1-8H3,(H,39,45)
InChIKeyYYEWFFIPNCQNLC-UHFFFAOYSA-N
MW692.83 g/mol
LogP5.34
Rot. Bonds11

About tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 78056041) has the molecular formula C37H49FN6O6 and a molecular weight of 692.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID78056041
Molecular FormulaC37H49FN6O6
Molecular Weight692.83 g/mol
Exact Mass692.37
IUPAC Nametert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1nnc(-c2ccccc2)o1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H49FN6O6/c1-24(42(8)35(48)50-37(5,6)7)30(45)39-29(36(2,3)4)33(46)44-21-12-15-28(44)23-43(22-20-25-16-18-27(38)19-17-25)34(47)32-41-40-31(49-32)26-13-10-9-11-14-26/h9-11,13-14,16-19,24,28-29H,12,15,20-23H2,1-8H3,(H,39,45)
InChIKeyYYEWFFIPNCQNLC-UHFFFAOYSA-N
XLogP5.34
TPSA138.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 78056041) is tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1nnc(-c2ccccc2)o1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is YYEWFFIPNCQNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49FN6O6/c1-24(42(8)35(48)50-37(5,6)7)30(45)39-29(36(2,3)4)33(46)44-21-12-15-28(44)23-43(22-20-25-16-18-27(38)19-17-25)34(47)32-41-40-31(49-32)26-13-10-9-11-14-26/h9-11,13-14,16-19,24,28-29H,12,15,20-23H2,1-8H3,(H,39,45).
What are the key properties of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 692.83 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(5-phenyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 78056041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).